N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C30H32F3N5O3 — CID 1056589

IUPACN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)Nc2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C30H32F3N5O3/c1-19-12-13-24(20(2)15-19)38-26(16-25(36-38)29(3,4)5)35-27(39)18-37(17-21-9-8-14-41-21)28(40)34-23-11-7-6-10-22(23)30(31,32)33/h6-16H,17-18H2,1-5H3,(H,34,40)(H,35,39)
InChIKeyMVNCKZIHQUNKGJ-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.07
Rot. Bonds7

About N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 1056589) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
PubChem CID1056589
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)Nc2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C30H32F3N5O3/c1-19-12-13-24(20(2)15-19)38-26(16-25(36-38)29(3,4)5)35-27(39)18-37(17-21-9-8-14-41-21)28(40)34-23-11-7-6-10-22(23)30(31,32)33/h6-16H,17-18H2,1-5H3,(H,34,40)(H,35,39)
InChIKeyMVNCKZIHQUNKGJ-UHFFFAOYSA-N
XLogP7.07
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 1056589) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)Nc2ccccc2C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The InChIKey is MVNCKZIHQUNKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-19-12-13-24(20(2)15-19)38-26(16-25(36-38)29(3,4)5)35-27(39)18-37(17-21-9-8-14-41-21)28(40)34-23-11-7-6-10-22(23)30(31,32)33/h6-16H,17-18H2,1-5H3,(H,34,40)(H,35,39).
What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 567.61 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 1056589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).